3-chloro-N-{2-[(diphenyl-1,3-oxazol-2-yl)sulfanyl]ethyl}-2,2-dimethylpropanamide

• ChemBase编号: 79406
• 分子式: C22H23ClN2O2S
• 平均质量: 414.94822
• 单一同位素质量: 414.11687667
• SMILES: n1c(SCCNC(=O)C(CCl)(C)C)oc(c1c1ccccc1)c1ccccc1
• Canonical SMILES: ClCC(C(=O)NCCSc1nc(c(o1)c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C22H23ClN2O2S/c1-22(2,15-23)20(26)24-13-14-28-21-25-18(16-9-5-3-6-10-16)19(27-21)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,24,26)
• InChIKey: FDUMLBXDIAAJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{2-[(diphenyl-1,3-oxazol-2-yl)sulfanyl]ethyl}-2,2-dimethylpropanamide
• IUPAC传统名: 3-chloro-N-{2-[(diphenyl-1,3-oxazol-2-yl)sulfanyl]ethyl}-2,2-dimethylpropanamide
• 别名: N1-{2-[(4,5-diphenyl-1,3-oxazol-2-yl)thio]ethyl}-3-chloro-2,2-dimethylpropanamide

登记号

• MDL号: MFCD00829037
• PubChem SID: 162044169
• PubChem CID: 2775058

理论计算性质

• Acid pKa: 14.120435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.463441
• LogD (pH = 7.4): 5.463441
• Log P: 5.463441
• 摩尔折射率: 114.9024 cm^3
• 极化性: 47.23276 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false